2-{4-[(2-methylprop-2-en-1-yl)amino]phenyl}propanoic acid

• ChemBase编号: 159705
• 分子式: C13H17NO2
• 平均质量: 219.27958
• 单一同位素质量: 219.12592879
• SMILES: c1c(ccc(c1)C(C)C(=O)O)NCC(=C)C
• Canonical SMILES: CC(=C)CNc1ccc(cc1)C(C(=O)O)C
• InChI: InChI=1S/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16)
• InChIKey: FPHLBGOJWPEVME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-methylprop-2-en-1-yl)amino]phenyl}propanoic acid
• IUPAC传统名: alminoprofen
• 别名: α-Methyl-4-[(2-methyl-2-propen-1-yl)amino]benzeneacetic Acid; α-Methyl-4-[(2-Methyl-2-propenyl)amino]benzeneacetic Acid; (±)-Alminoprofen; Alminoprofen; EB 382; Minalfene; rac Alminoprofen

登记号

• CAS号: 39718-89-3
• PubChem SID: 162253840
• PubChem CID: 2097

理论计算性质

• Acid pKa: 4.1504974
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4593753
• LogD (pH = 7.4): -0.2610552
• Log P: 1.8563998
• 摩尔折射率: 65.5786 cm^3
• 极化性: 24.622759 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A575150

Alminoprofen is a nonsteroidal antiinflammatory drugs (NSAID) of the phenylpropionic acid class. Alminoprofen maybe a useful therapeutic option in the management of immune dysfunction in rheumatoid arthritis.

参考文献

• Shingu, M. et al.: Ensho, 12, 327 (1992)
• Raguenes-Nicol, C. et al.: Biochem. Pharmacol., 57, 433 (1992)
• Lapeyre-Mestre, M. et al.: Fund. Clin. Pharmacol., 20, 391 (1992)